range-separated functionals with Libxc in MRCC give strange total energy?

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2 months 2 weeks ago #701 by houqq
Dear MRCC developers,

I have tested some range-separated functionals by Libxc interface in MRCC.

I found that range-separated functionals ( w/CAM/LC/LRC families) all give strange total energy by Libxc interface.

Here I list two wB97 wB97X results,

WB97/CC-PVDZ/CC-PVDZ-JK
orca ri -1771.777824093964
psi4 ri -1771.778058617660
mrcc ri -1931.844437289749

WB97X/CC-PVDZ/CC-PVDZ-JK
orca nori -1771.657017320176
orca ri -1771.657379051517
psi4 rijk -1771.657386394180
mrcc rijk -1914.517691504241 libxc: HYB_GGA_XC_WB97X

Other fuctionals are OK:

PBE0/CC-PVDZ/CC-PVDZ-JK
mrcc rijk -1770.359318556471 libxc: HYB_GGA_XC_PBEH
mrcc rijk -1770.359318556465
orca rijk -1770.359431452274
psi4 rijk -1770.359375196906

PBE/CC-PVDZ/CC-PVDZ-JK
mrcc ri -1770.227705936640
orca ri -1770.227614239796
psi4 ri -1770.227779287164

All the input files are almost the same as my previous topic: https://www.mrcc.hu/index.php/forum/general-questions/161-b97m-v-in-mrcc-shows-problem-no-nl-vv10-correction#696

Am I miss something?

Is/are there some limitation/problem on the Libxc interface in MRCC or MRCC-self about the range-separated functionals implementation?

Qinqing

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2 months 2 weeks ago #703 by kallay
Dear Qinqing,
Range-separated functionals are not available in the current public version (see Sect. 6.1 of the manual for the list of the implemented methods). In the meanwhile they have been implemented and will be available in the next release.

Best regards,
Mihaly Kallay

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2 months 2 weeks ago #704 by houqq
Dear Mihaly Kallay,

Thanks very much for your kindly clarification. I have misunderstood the Libxc implementation.

Qinqing

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